CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197670_p7 (2540562)

Formula C₃₀H₃₀FN₆O₂

MW 525.61

InChIKey LGWNNRQBSYOKSO-VLDMZELJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 4.9375

PSA 97.69

MR 161.127

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.24503

PM7_Total_Energy_ev -6255.64543

PM7_Electronic_Energy_ev -55964.23574

PM7_Dipole_Debye 40.36274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 533.65

PM7_COSMO_Volue_cubic_ang 616.17

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 5.389

PM7_Global_Hardness_ev 2.6945

PM7_Global_Softness_ev 0.37112636852848396

PM7_Chemical_Potential_ev -6.7655

PM7_Electronigativity_ev 6.7655

PM7_Back_Donation_Energy_ev -0.673625

PM7_Electrophilicity_ev 8.493596260901837

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[(~{E})-[7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)N6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F

InChI 1/C30H29FN6O2/c1-35-12-14-36(15-13-35)27-18-26-22(17-23(27)31)30(39)37-11-10-21(28(37)33-26)16-19-6-8-20(9-7-19)29(38)34-25-5-3-2-4-24(25)32/h2-9,16-18H,10-15,32H2,1H3,(H,34,38)/p+1/fC30H30FN6O2/h34-35H/q+1

InChI_3D 1S/C30H29FN6O2/c1-35-12-14-36(15-13-35)27-18-26-22(17-23(27)31)30(39)37-11-10-21(28(37)33-26)16-19-6-8-20(9-7-19)29(38)34-25-5-3-2-4-24(25)32/h2-9,16-18H,10-15,32H2,1H3,(H,34,38)/p+1/b21-16+

AuxInfo 1/1/N:30,1,2,7,8,3,4,5,6,24,25,28,29,26,27,22,9,10,12,13,20,11,18,16,17,14,15,21,23,19,39,35,31,36,34,32,33,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;s10;d7;d8s16;s9d15;s11;;s20;s12w20;s13;s20;s24;;;s26;s27;;s14d21;s15s26s27;s19s21s25;s28s29s30;s16;s17s23;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s35;s35;s36;s34;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;;1.9988,-6.8967,0;1.6942,-5.9388,0;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;-3.1978,-3.1553,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;2.9763,-7.1078,0;2.3636,-5.1959,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-2.7274,-3.3247,0;-3.6682,-2.9858,0;-3.3672,-3.6257,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-3.0971,-1.4217,0;

Duplicates CHEMBL5197670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.sdf

Formula	C₃₀H₃₀FN₆O₂
MW	525.61
InChIKey	LGWNNRQBSYOKSO-VLDMZELJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	4.9375
PSA	97.69
MR	161.127
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.24503
PM7_Total_Energy_ev	-6255.64543
PM7_Electronic_Energy_ev	-55964.23574
PM7_Dipole_Debye	40.36274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	533.65
PM7_COSMO_Volue_cubic_ang	616.17
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	5.389
PM7_Global_Hardness_ev	2.6945
PM7_Global_Softness_ev	0.37112636852848396
PM7_Chemical_Potential_ev	-6.7655
PM7_Electronigativity_ev	6.7655
PM7_Back_Donation_Energy_ev	-0.673625
PM7_Electrophilicity_ev	8.493596260901837
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[(~{E})-[7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C=C3c4nc5cc(c(cc5c(=O)n4CC3)F)N6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1cc2nc3/C(=C/c4ccc(cc4)C(=O)Nc4ccccc4N)/CCn3c(=O)c2cc1F
InChI	1/C30H29FN6O2/c1-35-12-14-36(15-13-35)27-18-26-22(17-23(27)31)30(39)37-11-10-21(28(37)33-26)16-19-6-8-20(9-7-19)29(38)34-25-5-3-2-4-24(25)32/h2-9,16-18H,10-15,32H2,1H3,(H,34,38)/p+1/fC30H30FN6O2/h34-35H/q+1
InChI_3D	1S/C30H29FN6O2/c1-35-12-14-36(15-13-35)27-18-26-22(17-23(27)31)30(39)37-11-10-21(28(37)33-26)16-19-6-8-20(9-7-19)29(38)34-25-5-3-2-4-24(25)32/h2-9,16-18H,10-15,32H2,1H3,(H,34,38)/p+1/b21-16+
AuxInfo	1/1/N:30,1,2,7,8,3,4,5,6,24,25,28,29,26,27,22,9,10,12,13,20,11,18,16,17,14,15,21,23,19,39,35,31,36,34,32,33,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;d9;s3d4;s5d6;d10s11;s10;d7;d8s16;s9d15;s11;;s20;s12w20;s13;s20;s24;;;s26;s27;;s14d21;s15s26s27;s19s21s25;s28s29s30;s16;s17s23;d19;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s35;s35;s36;s34;/rC:.3485,-7.4324,0;.037,-6.4821,0;4.3815,-2.9586,0;3.0925,-1.7972,0;3.7086,-3.7053,0;2.4196,-2.544,0;1.326,-7.6435,0;.7099,-5.7353,0;.8679,1.5135,0;.8679,-.4978,0;1.7357,1.0057,0;4.07,-2.0083,0;2.7243,-3.5018,0;1.7371,0,0;;1.9988,-6.8967,0;1.6942,-5.9388,0;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;3.4722,-.0024,0;4.7394,-1.2654,0;2.0549,-4.2448,0;5.0234,.501,0;4.4313,1.3165,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;-3.1978,-3.1553,0;2.6037,-.4989,0;-.8653,-.5012,0;3.4726,1.0054,0;-2.6048,-1.5088,0;2.9763,-7.1078,0;2.3636,-5.1959,0;2.5999,2.5124,0;1.0768,-4.0365,0;-.8675,1.5032,0;.0138,-7.8038,0;-.4522,-6.3787,0;4.8707,-3.062,0;2.9389,-1.3214,0;3.8644,-4.1805,0;1.9309,-2.4384,0;1.4796,-8.1193,0;.5541,-5.2602,0;.8679,2.0135,0;.8677,-.9978,0;5.2284,-1.3695,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-2.7274,-3.3247,0;-3.6682,-2.9858,0;-3.3672,-3.6257,0;3.3121,-6.7374,0;3.1292,-7.5839,0;2.8526,-5.3,0;-3.0971,-1.4217,0;
Duplicates	CHEMBL5197670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197670_p7.sdf